Study Of The Physical Properties Of a Heusler Alloy Using the FP- LAPW Method; Co2FeAl

Abstract

The intrinsic and tunable properties of Heusler alloys play a key role in advancing technologies, particularly in spintronic applications. In this context, the current study presents a concise investigation into the physical characteristics of the Heusler compound Co₂FeAl. The analysis was carried out using the Full Potential Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2k software, which is grounded in the Density Functional Theory (DFT) framework. Both the Generalized Gradient Approximation (GGA-PBE) by Perdew-Burke-Ernzerhof and the semi-empirical Tran–Blaha Modified Becke- Johnson (TB-mBJ) exchange potential were applied. The results indicate that Co₂FeAl favors a Cu₂MnAl-type crystal structure and exhibits ferromagnetic ordering. Mechanical property analysis showed that the compound is anisotropic and ductile. This comprehensive study highlights Co₂FeAl as a promising material for spintronic device applications.